3-[4-(4-hexadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one

C29H46N4O3 — CID 135899014

IUPAC3-[4-(4-hexadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(-c3noc(=O)[nH]3)cc2)CC1
InChIInChI=1S/C29H46N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-32-21-23-33(24-22-32)28(34)26-18-16-25(17-19-26)27-30-29(35)36-31-27/h16-19H,2-15,20-24H2,1H3,(H,30,31,35)
InChIKeyISJCKZYODNBHIK-UHFFFAOYSA-N
MW498.71 g/mol
LogP6.27
Rot. Bonds17

About 3-[4-(4-hexadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-(4-hexadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135899014) has the molecular formula C29H46N4O3 and a molecular weight of 498.71 g/mol. Its IUPAC name is 3-[4-(4-hexadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(4-hexadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135899014
Molecular FormulaC29H46N4O3
Molecular Weight498.71 g/mol
Exact Mass498.36
IUPAC Name3-[4-(4-hexadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(-c3noc(=O)[nH]3)cc2)CC1
InChIInChI=1S/C29H46N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-32-21-23-33(24-22-32)28(34)26-18-16-25(17-19-26)27-30-29(35)36-31-27/h16-19H,2-15,20-24H2,1H3,(H,30,31,35)
InChIKeyISJCKZYODNBHIK-UHFFFAOYSA-N
XLogP6.27
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.71
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-hexadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(4-hexadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135899014) is 3-[4-(4-hexadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(4-hexadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(4-hexadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one is CCCCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(-c3noc(=O)[nH]3)cc2)CC1.
What is the InChIKey of 3-[4-(4-hexadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is ISJCKZYODNBHIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-32-21-23-33(24-22-32)28(34)26-18-16-25(17-19-26)27-30-29(35)36-31-27/h16-19H,2-15,20-24H2,1H3,(H,30,31,35).
What are the key properties of 3-[4-(4-hexadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-(4-hexadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 498.71 g/mol, XLogP of 6.27, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-hexadecylpiperazine-1-carbonyl)phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135899014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).